(3aR,8S)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 5316390
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,8S)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPRPYNVJJXOFKZ-YVYAVLOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.172 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.033 |
| Compound Name | (3aR,8S)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6867909999999997 |
| Inchi | InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9?,10-,11?,12?,13+,14?/m0/s1 |
| Smiles | C=C1CC([C@@H]2C(C3C1C[C@@H](C3=C)O)OC(=O)C2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients